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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP3/cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.945 ± 0.027 38 157 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4476 4401 0.983 1 1
LiH Lithium Hydride 1 Σ 1415 1405 0.993 2 2
Na2 Sodium diatomic 1 Σg 156 159 1.021 3 3
BeH beryllium monohydride 1 Σ 2081 2061 0.991 4 4
C2 Carbon diatomic 1 Σg 1959 1855 0.947 5 5
CN Cyano radical 1 Σ 2707 2069 0.764 6 6
N2 Nitrogen diatomic 1 Σg 2532 2359 0.931 7 7
P2 Phosphorus diatomic 1 Σg 833 781 0.938 8 8
OH Hydroxyl radical 1 Σ 3821 3738 0.978 9 9
CO Carbon monoxide 1 Σ 2306 2170 0.941 10 10
HS Mercapto radical 1 Σ 2735 2696 0.986 11 11
SO Sulfur monoxide 1 Σ 1219 1151 0.944 12 12
HF Hydrogen fluoride 1 Σ 4254 4138 0.973 13 13
F2 Fluorine diatomic 1 Σg 1043 917 0.879 14 14
SF Monosulfur monofluoride 1 Σ 872 838 0.960 15 15
HCl Hydrogen chloride 1 Σ 3042 2991 0.983 16 16
NaCl Sodium Chloride 1 Σ 355 365 1.029 17 17
AlCl Aluminum monochloride 1 Σ 484 482 0.995 18 18
SCl sulfur monochloride 1 Σ 572 577 1.008 19 19
Cl2 Chlorine diatomic 1 Σg 563 560 0.995 20 20
SiH2 silicon dihydride 1 A1 2100 1996 0.950 21 21
    2 A1 1039 999 0.961 21 22
    3 B2 2099 1993 0.950 21 23
HCN Hydrogen cyanide 1 Σ 3507 3312 0.944 22 24
    2 Σ 2250 2089 0.929 22 25
    3 Π 756 712 0.942 22 26
H2O Water 1 A1 3920 3657 0.933 23 27
    2 A1 1683 1595 0.948 23 28
    3 B2 4018 3756 0.935 23 29
CO2 Carbon dioxide 1 Σg 1433 1333 0.930 24 30
    2 Σu 2481 2349 0.947 24 31
    3 Πu 696 667 0.958 24 32
N2O Nitrous oxide 1 Σ 2454 2282 0.930 25 33
    2 Σ 1380 1298 0.941 25 34
    3 Π 644 596 0.926 25 35
SO2 Sulfur dioxide 1 A1 1268 1151 0.908 26 36
    2 A1 550 518 0.942 26 37
    3 B2 1472 1362 0.925 26 38
C2H2 Acetylene 1 Σg 3566 3374 0.946 27 39
    2 Σg 2089 1974 0.945 27 40
    3 Σu 3458 3289 0.951 27 41
    4 Πg 637 612 0.960 27 42
    5 Πu 778 730 0.938 27 43
NH3 Ammonia 1 A1 3537 3337 0.943 28 44
    2 A1 1102 950 0.862 28 45
    3 E 3662 3444 0.941 28 46
    4 E 1702 1627 0.956 28 47
H2CO Formaldehyde 1 A1 2985 2782 0.932 29 48
    2 A1 1871 1746 0.933 29 49
    3 A1 1573 1500 0.954 29 50
    4 B1 1225 1167 0.952 29 51
    5 B2 3059 2843 0.929 29 52
    6 B2 1301 1249 0.960 29 53
BF3 Borane, trifluoro- 1 A1' 920 888 0.965 30 54
    2 A2" 713 691 0.969 30 55
    3 E' 1522 1449 0.952 30 56
    4 E' 492 480 0.975 30 57
AlF3 Aluminum trifluoride 1 A1' 708 690 0.975 31 58
    2 A2" 307 297 0.968 31 59
    3 E' 979 935 0.955 31 60
    4 E' 245 263 1.073 31 61
CH4 Methane 1 A1 3073 2917 0.949 32 62
    2 E 1584 1534 0.968 32 63
    3 T2 3196 3019 0.945 32 64
    4 T2 1355 1306 0.964 32 65
C2H4 Ethylene 1 Ag 3201 3026 0.946 33 66
    2 Ag 1715 1623 0.946 33 67
    3 Ag 1395 1342 0.962 33 68
    4 Au 1073 1023 0.954 33 69
    5 B1u 3182 2989 0.939 33 70
    6 B1u 1496 1444 0.965 33 71
    7 B2g 977 940 0.962 33 72
    8 B2u 3290 3105 0.944 33 73
    9 B2u 834 826 0.990 33 74
    10 B3g 3263 3086 0.946 33 75
    11 B3g 1258 1217 0.967 33 76
    12 B3u 992 949 0.957 33 77
CH2N4 1H-Tetrazole 1 A' 3758 3447 0.917 34 78
    2 A' 3348 3102 0.926 34 79
    3 A' 1568 1441 0.919 34 80
    4 A' 1525 1384 0.908 34 81
    5 A' 1358 1259 0.927 34 82
    6 A' 1316 1159 0.881 34 83
    7 A' 1178 1084 0.920 34 84
    8 A' 1122 1015 0.905 34 85
    9 A' 1096 1002 0.914 34 86
    10 A' 1036 969 0.935 34 87
    11 A' 1001 925 0.924 34 88
    12 A" 903 906 1.003 34 89
    13 A" 756 663 0.877 34 90
    14 A" 706 658 0.932 34 91
    15 A" 595 578 0.972 34 92
C2H6 Ethane 1 A1g 3082 2954 0.959 35 93
    2 A1g 1443 1388 0.962 35 94
    3 A1g 1026 995 0.970 35 95
    4 A1u 312 289 0.927 35 96
    5 A2u 3081 2896 0.940 35 97
    6 A2u 1421 1379 0.970 35 98
    7 Eg 3142 2969 0.945 35 99
    8 Eg 1526 1468 0.962 35 100
    9 Eg 1237 1190 0.962 35 101
    10 Eu 3165 2985 0.943 35 102
    11 Eu 1527 1469 0.962 35 103
    12 Eu 830 822 0.991 35 104
NH2CONH2 Urea 1 A 3761 3545 0.943 36 105
    2 A 3651 3440 0.942 36 106
    3 A 1888 1740 0.922 36 107
    4 A 1660 1590 0.958 36 108
    5 A 1215 1145 0.943 36 109
    6 A 976 940 0.963 36 110
    7 A 614 555 0.904 36 111
    8 A 480 479 0.998 36 112
    9 A 394 233 0.591 36 113
    10 B 3761 3535 0.940 36 114
    11 B 3648 3440 0.943 36 115
    12 B 1668 1590 0.953 36 116
    13 B 1452 1393 0.959 36 117
    14 B 1086 1004 0.925 36 118
    15 B 813 785 0.965 36 119
    16 B 595 580 0.974 36 120
    17 B 559 543 0.972 36 121
    18 B 454 500 1.103 36 122
C3H6 Cyclopropane 1 A1' 3201 3038 0.949 37 123
    2 A1' 1551 1479 0.954 37 124
    3 A1' 1235 1188 0.962 37 125
    4 A1" 1175 1126 0.958 37 126
    5 A2' 1108 1070 0.966 37 127
    6 A2" 3294 3103 0.942 37 128
    7 A2" 869 854 0.983 37 129
    8 E' 3191 3025 0.948 37 130
    9 E' 1497 1438 0.961 37 131
    10 E' 1078 1029 0.954 37 132
    11 E' 911 866 0.951 37 133
    12 E" 3274 3082 0.941 37 134
    13 E" 1233 1188 0.963 37 135
    14 E" 753 739 0.982 37 136
CH2CHCH3 Propene 1 A' 3273 3090 0.944 38 137
    2 A' 3197 3013 0.943 38 138
    3 A' 3181 2991 0.940 38 139
    4 A' 3157 2954 0.936 38 140
    5 A' 3072 2871 0.935 38 141
    6 A' 1745 1650 0.946 38 142
    7 A' 1517 1470 0.969 38 143
    8 A' 1475 1420 0.962 38 144
    9 A' 1425 1378 0.967 38 145
    10 A' 1342 1297 0.966 38 146
    11 A' 1207 1171 0.970 38 147
    12 A' 955 963 1.009 38 148
    13 A' 945 920 0.974 38 149
    14 A' 424 428 1.009 38 150
    15 A" 3134 2954 0.943 38 151
    16 A" 1503 1443 0.960 38 152
    17 A" 1086 1045 0.963 38 153
    18 A" 1040 991 0.953 38 154
    19 A" 958 912 0.952 38 155
    20 A" 597 578 0.968 38 156
    21 A" 203 174 0.855 38 157

How do we calculate the scaling factor? 2015 08 03 12:34

Histogram of vibrational frequency ratios

Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.

40 120 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 100 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
0.70 0.75 0.80 0.85 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 1.35
Ratio of experimental frequency to calculated frequency